N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

C25H18ClF3N4O2 — CID 58397011

IUPACN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C25H18ClF3N4O2/c1-2-22-30-12-10-20(32-22)18-7-4-11-31-24(18)35-17-8-9-19(26)21(14-17)33-23(34)15-5-3-6-16(13-15)25(27,28)29/h3-14H,2H2,1H3,(H,33,34)
InChIKeyFRWHVBSRTNJXTP-UHFFFAOYSA-N
MW498.89 g/mol
LogP6.82
Rot. Bonds6

About N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58397011) has the molecular formula C25H18ClF3N4O2 and a molecular weight of 498.89 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58397011
Molecular FormulaC25H18ClF3N4O2
Molecular Weight498.89 g/mol
Exact Mass498.11
IUPAC NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C25H18ClF3N4O2/c1-2-22-30-12-10-20(32-22)18-7-4-11-31-24(18)35-17-8-9-19(26)21(14-17)33-23(34)15-5-3-6-16(13-15)25(27,28)29/h3-14H,2H2,1H3,(H,33,34)
InChIKeyFRWHVBSRTNJXTP-UHFFFAOYSA-N
XLogP6.82
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.89
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 58397011) is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FRWHVBSRTNJXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O2/c1-2-22-30-12-10-20(32-22)18-7-4-11-31-24(18)35-17-8-9-19(26)21(14-17)33-23(34)15-5-3-6-16(13-15)25(27,28)29/h3-14H,2H2,1H3,(H,33,34).
What are the key properties of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 498.89 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58397011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).